N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide

C14H15N3S — CID 79206202

IUPACN-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide
SMILESCSc1ccc(/C(=N/c2ccccc2)NN)cc1
InChIInChI=1S/C14H15N3S/c1-18-13-9-7-11(8-10-13)14(17-15)16-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,17)
InChIKeyDIUPTFVGJPICHQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.95
Rot. Bonds3

About N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide

N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide (PubChem CID 79206202) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide
PubChem CID79206202
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC NameN-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide
SMILESCSc1ccc(/C(=N/c2ccccc2)NN)cc1
InChIInChI=1S/C14H15N3S/c1-18-13-9-7-11(8-10-13)14(17-15)16-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,17)
InChIKeyDIUPTFVGJPICHQ-UHFFFAOYSA-N
XLogP2.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide?
The IUPAC name of N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide (CID 79206202) is N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide.
What is the SMILES notation for N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide?
The canonical SMILES for N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide is CSc1ccc(/C(=N/c2ccccc2)NN)cc1.
What is the InChIKey of N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide?
The InChIKey is DIUPTFVGJPICHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-18-13-9-7-11(8-10-13)14(17-15)16-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,17).
What are the key properties of N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide?
N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide has a molecular weight of 257.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-methylsulfanyl-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 79206202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).